CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-55.492170
Energy at 298.15K	-55.500189
HF Energy	-55.492170
Nuclear repulsion energy	194.907160

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3135	0.00
2	A₁	3184	3103	0.00
3	A₁	1543	1504	0.00
4	A₁	1383	1348	0.00
5	A₁	1111	1083	0.00
6	A₁	994	968	0.00
7	A₁	851	830	0.00
8	A₁	433	422	0.00
9	A₂	981	956	0.00
10	A₂	757	738	0.00
11	A₂	526	513	0.00
12	B₁	986	961	0.00
13	B₁	809	788	0.00
14	B₁	614	599	0.00
15	B₁	218	212	0.00
16	B₂	3215	3133	29.82
17	B₂	3183	3102	24.90
18	B₂	1526	1487	14.99
19	B₂	1383	1347	0.10
20	B₂	1187	1156	4.56
21	B₂	1060	1033	14.29
22	B₂	979	954	20.90
23	B₂	824	803	13.21
24	E	3206	3124	28.12
24	E	3206	3124	28.12
25	E	3171	3090	6.02
25	E	3171	3090	6.02
26	E	1599	1558	0.03
26	E	1599	1558	0.03
27	E	1301	1268	1.21
27	E	1301	1268	1.21
28	E	1146	1117	0.10
28	E	1146	1117	0.10
29	E	1072	1044	17.64
29	E	1072	1044	17.64
30	E	978	953	0.12
30	E	978	953	0.12
31	E	817	797	0.03
31	E	817	797	0.03
32	E	773	753	97.13
32	E	773	753	97.13
33	E	512	499	2.45
33	E	512	499	2.45
34	E	118	115	1.16
34	E	118	115	1.16

Unscaled Zero Point Vibrational Energy (zpe) 30174.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 29404.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G

A	B	C
0.13724	0.04277	0.04277

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.196	0.973
C3	0.000	-1.196	0.973
C4	1.196	0.000	-0.973
C5	-1.196	0.000	-0.973
C6	0.000	0.746	2.262
C7	0.000	-0.746	2.262
C8	0.746	0.000	-2.262
C9	-0.746	0.000	-2.262
H10	0.000	2.226	0.631
H11	0.000	-2.226	0.631
H12	2.226	0.000	-0.631
H13	-2.226	0.000	-0.631
H14	0.000	1.362	3.156
H15	0.000	-1.362	3.156
H16	1.362	0.000	-3.156
H17	-1.362	0.000	-3.156

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5419	1.5419	1.5419	1.5419	2.3817	2.3817	2.3817	2.3817	2.3134	2.3134	2.3134	2.3134	3.4377	3.4377	3.4377	3.4377
C2	1.5419		2.3926	2.5783	2.5783	1.3656	2.3309	3.5285	3.5285	1.0849	3.4392	2.9927	2.9927	2.1899	3.3634	4.5096	4.5096
C3	1.5419	2.3926		2.5783	2.5783	2.3309	1.3656	3.5285	3.5285	3.4392	1.0849	2.9927	2.9927	3.3634	2.1899	4.5096	4.5096
C4	1.5419	2.5783	2.5783		2.3926	3.5285	3.5285	1.3656	2.3309	2.9927	2.9927	1.0849	3.4392	4.5096	4.5096	2.1899	3.3634
C5	1.5419	2.5783	2.5783	2.3926		3.5285	3.5285	2.3309	1.3656	2.9927	2.9927	3.4392	1.0849	4.5096	4.5096	3.3634	2.1899
C6	2.3817	1.3656	2.3309	3.5285	3.5285		1.4915	4.6451	4.6451	2.2027	3.3899	3.7251	3.7251	1.0862	2.2895	5.6364	5.6364
C7	2.3817	2.3309	1.3656	3.5285	3.5285	1.4915		4.6451	4.6451	3.3899	2.2027	3.7251	3.7251	2.2895	1.0862	5.6364	5.6364
C8	2.3817	3.5285	3.5285	1.3656	2.3309	4.6451	4.6451		1.4915	3.7251	3.7251	2.2027	3.3899	5.6364	5.6364	1.0862	2.2895
C9	2.3817	3.5285	3.5285	2.3309	1.3656	4.6451	4.6451	1.4915		3.7251	3.7251	3.3899	2.2027	5.6364	5.6364	2.2895	1.0862
H10	2.3134	1.0849	3.4392	2.9927	2.9927	2.2027	3.3899	3.7251	3.7251		4.4516	3.3910	3.3910	2.6696	4.3876	4.5989	4.5989
H11	2.3134	3.4392	1.0849	2.9927	2.9927	3.3899	2.2027	3.7251	3.7251	4.4516		3.3910	3.3910	4.3876	2.6696	4.5989	4.5989
H12	2.3134	2.9927	2.9927	1.0849	3.4392	3.7251	3.7251	2.2027	3.3899	3.3910	3.3910		4.4516	4.5989	4.5989	2.6696	4.3876
H13	2.3134	2.9927	2.9927	3.4392	1.0849	3.7251	3.7251	3.3899	2.2027	3.3910	3.3910	4.4516		4.5989	4.5989	4.3876	2.6696
H14	3.4377	2.1899	3.3634	4.5096	4.5096	1.0862	2.2895	5.6364	5.6364	2.6696	4.3876	4.5989	4.5989		2.7235	6.6002	6.6002
H15	3.4377	3.3634	2.1899	4.5096	4.5096	2.2895	1.0862	5.6364	5.6364	4.3876	2.6696	4.5989	4.5989	2.7235		6.6002	6.6002
H16	3.4377	4.5096	4.5096	2.1899	3.3634	5.6364	5.6364	1.0862	2.2895	4.5989	4.5989	2.6696	4.3876	6.6002	6.6002		2.7235
H17	3.4377	4.5096	4.5096	3.3634	2.1899	5.6364	5.6364	2.2895	1.0862	4.5989	4.5989	4.3876	2.6696	6.6002	6.6002	2.7235

picture of spiro[4.4]nona-1,3,6,8-tetraene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	109.851	C1	C2	H10	122.493
C1	C3	C7	109.851	C1	C3	H11	122.493
C1	C4	C8	109.851	C1	C4	H12	122.493
C1	C5	C9	109.851	C1	C5	H13	122.493
C2	C1	C3	101.766	C2	C1	C4	113.456
C2	C1	C5	113.456	C2	C6	C7	109.266
C2	C6	H14	126.181	C3	C1	C4	113.456
C3	C1	C5	113.456	C3	C7	C6	109.266
C3	C7	H15	126.181	C4	C1	C5	101.766
C4	C8	C9	109.266	C4	C8	H16	126.181
C5	C9	C8	109.266	C5	C9	H17	126.181
C6	C2	H10	127.656	C6	C7	H15	124.553
C7	C3	H11	127.656	C7	C6	H14	124.553
C8	C4	H12	127.656	C8	C9	H17	124.553
C9	C5	H13	127.656	C9	C8	H16	124.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.041
2	C	-0.198
3	C	-0.198
4	C	-0.198
5	C	-0.198
6	C	-0.134
7	C	-0.134
8	C	-0.134
9	C	-0.134
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.176
14	H	0.167
15	H	0.167
16	H	0.167
17	H	0.167

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.178	0.000	0.000
y	0.000	-53.178	0.000
z	0.000	0.000	-47.784

Traceless
	x	y	z
x	-2.697	0.000	0.000
y	0.000	-2.697	0.000
z	0.000	0.000	5.395

Polar
3z²-r²	10.789
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.878	0.000	0.000
y	0.000	10.878	0.000
z	0.000	0.000	19.742

<r²> (average value of r²) Å²

<r²>	229.565
(<r²>)^1/2	15.151

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)